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Synthesis of Anticancer Agents for Targeted Therapy

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 30 June 2026 | Viewed by 246

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Guest Editor
Department of Organic Chemistry, Medical University of Silesia, Katowice, Poland
Interests: organic chemistry; medicinal chemistry; organic synthesis; anticancer drugs; drug design and drug discovery
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Molecularly targeted therapy is the latest cancer treatment. It involves finding a so-called molecular target, a feature or process in the tumor which can be activated to destroy or limit the growth of cancer cells. This target is determined for a specific cancer in a specific patient, making the treatment more effective and less harmful to healthy cells than, for example, standard chemotherapy. During targeted therapy, treatment focuses on destroying the disease and reducing the risk of nuisance side effects. Currently, a number of compounds are known to act selectively on various cancer cells, inhibiting molecular pathways in the process of oncogenesis by delivering drugs directly to cancer cells. The drugs used in targeted therapy act selectively, for example, on receptors for growth factors and dividing cells, antigens formed when genes are mutated in cancer cells, proteins responsible for the induction of apoptosis, and proteins that regulate the cell cycle and inhibit angiogenesis near the tumor.

In this Special Issue of the Molecules, we would like to focus on the design, synthesis, structural analysis, and study of the mechanisms of action of new chemical compounds that fit into the strategy of targeted therapy. We invite submissions of original research articles and comprehensive reviews covering a wide range of topics related to the discovery of new anticancer substances with potential for use in targeted therapy, including drug design, structure–activity relationship (SAR) studies, innovative synthetic strategies, and evaluation of the anticancer activity of new substances and explanation of the molecular mechanisms underlying their anticancer activity.

Dr. Małgorzata Jeleń
Guest Editor

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Keywords

  • organic synthesis of anticancer compounds
  • targeted cancer therapy
  • medicinal chemistry
  • structure–activity relationship (SAR)
  • molecular-targeted therapy
  • drug development
  • chemotherapeutic agents
  • cell signaling pathways
  • monoclonal antibody
  • cancer-altered pathway

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Published Papers (1 paper)

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Research

14 pages, 1971 KB  
Article
Synthesis and In Vitro Evaluation of Anticancer Activity of Fluorophenyl Derivatives of 1,3,4-Thiadiazole Against Estrogen-Dependent Breast Cancer
by Sara Janowska, Anna Makuch-Kocka, Rafał Kurczab, Oleg M. Demchuk and Monika Wujec
Molecules 2025, 30(24), 4744; https://doi.org/10.3390/molecules30244744 - 12 Dec 2025
Abstract
Breast cancer remains the most frequently diagnosed malignant tumor among women worldwide, and the limited selectivity as well as the emerging resistance to currently used therapies highlight the need to search for new therapeutic compounds. Aromatase, a key enzyme in the estrogen biosynthesis [...] Read more.
Breast cancer remains the most frequently diagnosed malignant tumor among women worldwide, and the limited selectivity as well as the emerging resistance to currently used therapies highlight the need to search for new therapeutic compounds. Aromatase, a key enzyme in the estrogen biosynthesis pathway, represents a recognized molecular target in the treatment of hormone-dependent cancers. In this study, six new 1,3,4-thiadiazole derivatives containing two halogen-substituted aromatic rings were designed and synthesized as potential nonsteroidal aromatase inhibitors. The cytotoxic activity of the obtained compounds was evaluated against two breast cancer cell lines: MCF-7 (estrogen-dependent) and MDA-MB-231 (estrogen-independent). All tested compounds exhibited concentration-dependent cytotoxic activity against MCF-7 cells, with the strongest effects observed for compounds A2, A3, B1, and B3 (IC50 ≈ 52–55 µM). In contrast, none of the tested compounds showed significant activity against MDA-MB-231 cells (IC50 > 100 µM), suggesting their selectivity toward estrogen-dependent cancer cells. Compound B3, identified as the most promising, was further subjected to in silico analyses. Molecular docking and molecular dynamics simulations revealed that B3 occupies a binding site similar to that of the co-crystallized native inhibitor and forms interactions characteristic of strong aromatase inhibitors. The obtained results confirm a mechanism of action related to aromatase inhibition and indicate that fluorophenyl-substituted 1,3,4-thiadiazole derivatives represent a promising scaffold for the design of new, selective, and less toxic aromatase inhibitors. Full article
(This article belongs to the Special Issue Synthesis of Anticancer Agents for Targeted Therapy)
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